REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vtx_1_I DATA FIRST_RESID 16 DATA SEQUENCE DLIWGCELNE QNKTFEFKVX XXXXXXEHQL ALRTVCLGDK AKDEFHIVEI DATA SEQUENCE VDQEEGAEKS VPIATLKPSI LPMATMVGIE LDPPVTFRLK AGSGPLYISG DATA SEQUENCE QHV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.363 176.300 0.105 0.000 2.045 16 D CA 0.000 54.057 54.000 0.095 0.000 0.868 16 D CB 0.000 40.849 40.800 0.081 0.000 0.688 17 L N -2.071 119.247 121.223 0.157 0.000 2.786 17 L HA 0.866 5.206 4.340 0.000 0.000 0.259 17 L C -0.906 176.000 176.870 0.060 0.000 1.099 17 L CA -0.848 54.058 54.840 0.109 0.000 0.995 17 L CB 0.205 42.331 42.059 0.113 0.000 1.580 17 L HN 0.891 nan 8.230 nan 0.000 0.373 18 I N 1.202 121.791 120.570 0.033 0.000 2.471 18 I HA 0.409 4.579 4.170 0.000 0.000 0.286 18 I C -0.746 175.363 176.117 -0.014 0.000 1.079 18 I CA 0.493 61.779 61.300 -0.023 0.000 1.398 18 I CB 0.666 38.644 38.000 -0.036 0.000 1.403 18 I HN 0.629 nan 8.210 nan 0.000 0.530 19 W N 7.259 128.369 121.300 -0.317 0.000 2.647 19 W HA 0.792 5.452 4.660 0.000 0.000 0.353 19 W C -0.423 175.936 176.519 -0.266 0.000 1.080 19 W CA -0.464 56.690 57.345 -0.317 0.000 1.208 19 W CB 1.817 30.934 29.460 -0.571 0.000 1.396 19 W HN 0.648 nan 8.180 nan 0.000 0.573 20 G N 1.487 109.313 108.800 -1.624 0.000 2.703 20 G HA2 0.587 4.547 3.960 0.000 0.000 0.294 20 G HA3 0.587 4.547 3.960 0.000 0.000 0.294 20 G C -1.707 172.170 174.900 -1.705 0.000 1.451 20 G CA -0.402 43.771 45.100 -1.545 0.000 0.869 20 G HN 1.181 nan 8.290 nan 0.000 0.516 21 C N -0.371 118.106 119.300 -1.372 0.000 3.090 21 C HA 0.901 5.361 4.460 0.000 0.000 0.305 21 C C -0.562 174.152 174.990 -0.460 0.000 1.292 21 C CA -1.088 57.328 59.018 -1.003 0.000 1.482 21 C CB 1.508 28.346 27.740 -1.504 0.000 1.897 21 C HN 0.977 nan 8.230 nan 0.000 0.469 22 E N 1.129 121.194 120.200 -0.225 0.000 2.151 22 E HA 0.697 5.047 4.350 0.000 0.000 0.275 22 E C -1.199 175.379 176.600 -0.037 0.000 0.936 22 E CA -0.497 55.858 56.400 -0.075 0.000 0.777 22 E CB 0.965 30.687 29.700 0.037 0.000 1.108 22 E HN 0.708 nan 8.360 nan 0.000 0.401 23 L N 3.949 125.138 121.223 -0.055 0.000 2.334 23 L HA 0.595 4.935 4.340 0.000 0.000 0.272 23 L C -0.141 176.719 176.870 -0.015 0.000 1.020 23 L CA -0.968 53.887 54.840 0.025 0.000 0.812 23 L CB 1.258 43.357 42.059 0.066 0.000 1.264 23 L HN 0.670 nan 8.230 nan 0.000 0.439 24 N N -1.508 117.207 118.700 0.026 0.000 3.179 24 N HA 0.104 4.844 4.740 0.000 0.000 0.250 24 N C 0.057 175.583 175.510 0.027 0.000 1.507 24 N CA -0.892 52.166 53.050 0.013 0.000 0.883 24 N CB 0.748 39.231 38.487 -0.007 0.000 1.435 24 N HN 0.538 nan 8.380 nan 0.000 0.532 25 E N -0.921 119.289 120.200 0.016 0.000 2.065 25 E HA -0.285 4.065 4.350 0.000 0.000 0.201 25 E C 0.904 177.516 176.600 0.021 0.000 1.016 25 E CA 2.010 58.417 56.400 0.012 0.000 0.818 25 E CB 0.034 29.736 29.700 0.005 0.000 0.749 25 E HN 0.507 nan 8.360 nan 0.000 0.453 26 Q N -0.306 119.509 119.800 0.025 0.000 2.137 26 Q HA 0.007 4.347 4.340 0.000 0.000 0.198 26 Q C 0.297 176.322 176.000 0.043 0.000 0.960 26 Q CA 0.737 56.558 55.803 0.030 0.000 0.847 26 Q CB 0.149 28.904 28.738 0.029 0.000 0.915 26 Q HN 0.212 nan 8.270 nan 0.000 0.448 27 N N 0.951 119.685 118.700 0.056 0.000 2.841 27 N HA 0.146 4.886 4.740 0.000 0.000 0.257 27 N C -0.012 175.559 175.510 0.101 0.000 1.396 27 N CA -0.068 53.031 53.050 0.083 0.000 0.823 27 N CB 1.284 39.831 38.487 0.101 0.000 1.162 27 N HN -0.046 nan 8.380 nan 0.000 0.503 28 K N -0.227 120.227 120.400 0.089 0.000 2.283 28 K HA 0.064 4.384 4.320 0.000 0.000 0.202 28 K C 0.230 176.917 176.600 0.145 0.000 1.048 28 K CA 0.990 57.336 56.287 0.099 0.000 0.948 28 K CB 0.333 32.877 32.500 0.073 0.000 0.742 28 K HN 0.214 nan 8.250 nan 0.000 0.458 29 T N -0.202 114.448 114.554 0.161 0.000 2.824 29 T HA 0.427 4.777 4.350 0.000 0.000 0.282 29 T C -1.492 173.370 174.700 0.270 0.000 0.993 29 T CA -0.606 61.609 62.100 0.191 0.000 0.967 29 T CB 1.091 70.025 68.868 0.110 0.000 0.960 29 T HN 0.002 nan 8.240 nan 0.000 0.441 30 F N 2.553 122.639 119.950 0.227 0.000 2.539 30 F HA 0.510 5.037 4.527 0.000 0.000 0.328 30 F C -0.146 175.860 175.800 0.343 0.000 1.148 30 F CA -0.800 57.369 58.000 0.282 0.000 0.940 30 F CB 1.273 40.465 39.000 0.320 0.000 1.194 30 F HN 0.528 nan 8.300 nan 0.000 0.438 31 E N 5.940 126.026 120.200 -0.189 0.000 2.227 31 E HA 0.234 4.584 4.350 0.000 0.000 0.282 31 E C -1.679 175.006 176.600 0.141 0.000 1.015 31 E CA -0.729 55.681 56.400 0.015 0.000 0.823 31 E CB 0.950 30.599 29.700 -0.085 0.000 1.081 31 E HN 0.545 nan 8.360 nan 0.000 0.396 32 F N 6.566 126.698 119.950 0.302 0.000 2.334 32 F HA 0.330 4.857 4.527 0.000 0.000 0.367 32 F C -0.771 175.081 175.800 0.086 0.000 1.115 32 F CA -0.547 57.643 58.000 0.317 0.000 1.116 32 F CB 0.278 39.424 39.000 0.243 0.000 1.230 32 F HN 0.315 nan 8.300 nan 0.000 0.484 33 K N 5.274 125.233 120.400 -0.736 0.000 2.444 33 K HA 0.925 5.245 4.320 0.000 0.000 0.252 33 K C -1.653 174.527 176.600 -0.700 0.000 0.993 33 K CA -0.929 54.929 56.287 -0.715 0.000 0.847 33 K CB 1.602 33.914 32.500 -0.312 0.000 1.340 33 K HN 0.534 nan 8.250 nan 0.000 0.446 43 H N 0.137 119.230 119.070 0.039 0.000 4.810 43 H HA 0.223 4.779 4.556 0.000 0.000 0.678 43 H C -1.532 173.855 175.328 0.098 0.000 1.936 43 H CA -0.351 55.737 56.048 0.067 0.000 1.575 43 H CB 0.076 29.882 29.762 0.073 0.000 3.692 43 H HN 0.552 nan 8.280 nan 0.000 0.505 44 Q N 2.103 122.068 119.800 0.276 0.000 2.306 44 Q HA 0.440 4.780 4.340 0.000 0.000 0.265 44 Q C -0.634 175.427 176.000 0.102 0.000 1.022 44 Q CA -1.362 54.535 55.803 0.157 0.000 0.853 44 Q CB 3.139 31.937 28.738 0.101 0.000 1.327 44 Q HN 0.371 nan 8.270 nan 0.000 0.449 45 L N 1.946 123.174 121.223 0.009 0.000 2.280 45 L HA 0.544 4.884 4.340 0.000 0.000 0.287 45 L C -1.099 175.694 176.870 -0.129 0.000 1.023 45 L CA -0.088 54.625 54.840 -0.211 0.000 0.819 45 L CB 1.123 42.859 42.059 -0.539 0.000 1.212 45 L HN 0.648 nan 8.230 nan 0.000 0.420 46 A N 6.679 129.431 122.820 -0.113 0.000 2.279 46 A HA 0.518 4.838 4.320 0.000 0.000 0.306 46 A C -0.210 177.340 177.584 -0.057 0.000 1.300 46 A CA -0.559 51.445 52.037 -0.055 0.000 0.925 46 A CB -0.143 18.841 19.000 -0.027 0.000 1.152 46 A HN 0.778 nan 8.150 nan 0.000 0.544 47 L N 2.520 123.733 121.223 -0.017 0.000 2.452 47 L HA 0.294 4.634 4.340 0.000 0.000 0.267 47 L C 1.242 178.111 176.870 -0.002 0.000 1.188 47 L CA -0.518 54.324 54.840 0.004 0.000 0.821 47 L CB 0.520 42.600 42.059 0.036 0.000 1.102 47 L HN 0.833 nan 8.230 nan 0.000 0.470 48 R N 0.278 120.774 120.500 -0.007 0.000 2.342 48 R HA 0.225 4.565 4.340 0.000 0.000 0.179 48 R C 0.242 176.531 176.300 -0.018 0.000 0.989 48 R CA 0.796 56.887 56.100 -0.015 0.000 1.125 48 R CB 0.311 30.596 30.300 -0.026 0.000 1.211 48 R HN 0.803 nan 8.270 nan 0.000 0.568 49 T N -1.798 112.738 114.554 -0.030 0.000 2.864 49 T HA 0.676 5.026 4.350 0.000 0.000 0.299 49 T C -0.772 173.903 174.700 -0.041 0.000 1.166 49 T CA -0.690 61.392 62.100 -0.031 0.000 1.007 49 T CB 2.290 71.135 68.868 -0.039 0.000 1.219 49 T HN -0.147 nan 8.240 nan 0.000 0.506 50 V N 1.141 121.036 119.914 -0.031 0.000 2.709 50 V HA 0.770 4.890 4.120 0.000 0.000 0.308 50 V C -0.120 175.958 176.094 -0.027 0.000 1.062 50 V CA -0.542 61.736 62.300 -0.036 0.000 0.901 50 V CB 1.253 33.062 31.823 -0.023 0.000 1.003 50 V HN 1.497 nan 8.190 nan 0.000 0.425 51 C N 3.947 123.235 119.300 -0.019 0.000 3.239 51 C HA 0.781 5.241 4.460 0.000 0.000 0.317 51 C C -0.994 173.973 174.990 -0.040 0.000 1.310 51 C CA -1.166 57.844 59.018 -0.013 0.000 1.371 51 C CB 0.769 28.518 27.740 0.016 0.000 1.714 51 C HN 0.753 nan 8.230 nan 0.000 0.473 52 L N 2.118 123.288 121.223 -0.087 0.000 2.334 52 L HA 0.672 5.013 4.340 0.000 0.000 0.275 52 L C 1.086 177.902 176.870 -0.090 0.000 1.036 52 L CA -0.008 54.710 54.840 -0.205 0.000 0.807 52 L CB 1.358 43.245 42.059 -0.286 0.000 1.231 52 L HN 1.104 nan 8.230 nan 0.000 0.438 53 G N 0.129 108.816 108.800 -0.188 0.000 2.569 53 G HA2 0.085 4.045 3.960 0.000 0.000 0.249 53 G HA3 0.085 4.045 3.960 0.000 0.000 0.249 53 G C 0.590 175.474 174.900 -0.026 0.000 1.216 53 G CA -0.276 44.823 45.100 -0.002 0.000 0.845 53 G HN 0.848 nan 8.290 nan 0.000 0.568 54 D N 0.071 120.482 120.400 0.019 0.000 2.312 54 D HA -0.079 4.561 4.640 0.000 0.000 0.211 54 D C 1.164 177.454 176.300 -0.016 0.000 0.964 54 D CA 0.783 54.779 54.000 -0.006 0.000 0.877 54 D CB 0.216 41.017 40.800 0.003 0.000 0.924 54 D HN 0.262 nan 8.370 nan 0.000 0.515 55 K N 0.526 120.918 120.400 -0.013 0.000 2.437 55 K HA 0.389 4.709 4.320 0.000 0.000 0.205 55 K C 0.414 177.003 176.600 -0.019 0.000 1.026 55 K CA -0.289 55.990 56.287 -0.014 0.000 1.153 55 K CB 0.610 33.108 32.500 -0.004 0.000 0.863 55 K HN 0.193 nan 8.250 nan 0.000 0.502 56 A N 1.712 124.507 122.820 -0.041 0.000 2.483 56 A HA 0.082 4.402 4.320 0.000 0.000 0.238 56 A C 0.234 177.827 177.584 0.015 0.000 1.070 56 A CA 0.038 52.061 52.037 -0.023 0.000 0.770 56 A CB 0.213 19.131 19.000 -0.136 0.000 1.008 56 A HN 0.194 nan 8.150 nan 0.000 0.497 57 K N 0.448 120.888 120.400 0.066 0.000 2.276 57 K HA 0.062 4.382 4.320 0.000 0.000 0.259 57 K C -0.426 176.208 176.600 0.056 0.000 1.001 57 K CA -0.095 56.218 56.287 0.042 0.000 0.927 57 K CB 0.401 32.914 32.500 0.022 0.000 0.969 57 K HN 0.664 nan 8.250 nan 0.000 0.490 58 D N 3.035 123.429 120.400 -0.011 0.000 2.558 58 D HA 0.023 4.663 4.640 0.000 0.000 0.221 58 D C -0.798 175.439 176.300 -0.106 0.000 1.143 58 D CA -0.005 53.958 54.000 -0.061 0.000 1.010 58 D CB -0.244 40.515 40.800 -0.069 0.000 1.068 58 D HN 0.481 nan 8.370 nan 0.000 0.511 59 E N 0.027 120.170 120.200 -0.096 0.000 2.449 59 E HA 0.311 4.661 4.350 0.000 0.000 0.278 59 E C -0.926 175.559 176.600 -0.192 0.000 0.992 59 E CA -0.981 55.317 56.400 -0.170 0.000 0.807 59 E CB 0.465 30.104 29.700 -0.103 0.000 1.350 59 E HN -0.069 nan 8.360 nan 0.000 0.462 60 F N 1.332 121.301 119.950 0.032 0.000 2.504 60 F HA 0.208 4.735 4.527 0.000 0.000 0.369 60 F C 0.171 175.962 175.800 -0.015 0.000 1.082 60 F CA 0.195 58.231 58.000 0.060 0.000 1.216 60 F CB 0.411 39.424 39.000 0.023 0.000 1.108 60 F HN 0.374 nan 8.300 nan 0.000 0.554 61 H N 4.078 123.233 119.070 0.141 0.000 2.476 61 H HA 0.536 5.092 4.556 0.000 0.000 0.328 61 H C -0.378 175.008 175.328 0.097 0.000 1.073 61 H CA -0.491 55.604 56.048 0.079 0.000 1.229 61 H CB 1.028 30.802 29.762 0.020 0.000 1.432 61 H HN 0.423 nan 8.280 nan 0.000 0.477 62 I N 3.280 123.944 120.570 0.156 0.000 2.433 62 I HA 0.287 4.457 4.170 0.000 0.000 0.292 62 I C -0.609 175.575 176.117 0.112 0.000 1.001 62 I CA -1.053 60.321 61.300 0.124 0.000 1.119 62 I CB 2.007 40.058 38.000 0.086 0.000 1.289 62 I HN 0.278 nan 8.210 nan 0.000 0.438 63 V N 7.071 127.053 119.914 0.113 0.000 2.555 63 V HA 0.568 4.688 4.120 0.000 0.000 0.302 63 V C -0.565 175.610 176.094 0.136 0.000 1.038 63 V CA -0.037 62.341 62.300 0.129 0.000 0.887 63 V CB 1.885 33.784 31.823 0.127 0.000 0.991 63 V HN 0.909 nan 8.190 nan 0.000 0.434 64 E N 5.916 126.210 120.200 0.155 0.000 2.299 64 E HA 0.650 5.000 4.350 0.000 0.000 0.265 64 E C -1.267 175.435 176.600 0.170 0.000 0.911 64 E CA -1.095 55.387 56.400 0.136 0.000 0.789 64 E CB 2.677 32.430 29.700 0.089 0.000 1.246 64 E HN 0.592 nan 8.360 nan 0.000 0.427 65 I N 1.469 122.102 120.570 0.104 0.000 2.392 65 I HA 0.276 4.446 4.170 0.000 0.000 0.295 65 I C -0.858 175.242 176.117 -0.027 0.000 0.985 65 I CA -1.066 60.237 61.300 0.005 0.000 1.221 65 I CB 1.805 39.800 38.000 -0.007 0.000 1.366 65 I HN 0.319 nan 8.210 nan 0.000 0.467 66 V N 5.059 124.927 119.914 -0.077 0.000 2.487 66 V HA 0.540 4.660 4.120 0.000 0.000 0.298 66 V C -0.669 175.382 176.094 -0.071 0.000 1.028 66 V CA -0.475 61.796 62.300 -0.047 0.000 0.860 66 V CB 1.717 33.528 31.823 -0.020 0.000 0.991 66 V HN 0.639 nan 8.190 nan 0.000 0.427 67 D N 1.771 122.143 120.400 -0.048 0.000 2.583 67 D HA 0.367 5.007 4.640 0.000 0.000 0.248 67 D C -1.067 175.216 176.300 -0.028 0.000 1.209 67 D CA -0.507 53.466 54.000 -0.045 0.000 0.848 67 D CB 2.477 43.250 40.800 -0.045 0.000 1.431 67 D HN 0.368 nan 8.370 nan 0.000 0.436 68 Q N 0.582 120.367 119.800 -0.025 0.000 2.259 68 Q HA 0.594 4.934 4.340 0.000 0.000 0.249 68 Q C -0.205 175.786 176.000 -0.014 0.000 0.914 68 Q CA -0.106 55.686 55.803 -0.017 0.000 0.904 68 Q CB 1.267 29.995 28.738 -0.017 0.000 1.213 68 Q HN 0.663 nan 8.270 nan 0.000 0.428 69 E N -0.802 119.392 120.200 -0.011 0.000 2.405 69 E HA 0.431 4.781 4.350 0.000 0.000 0.283 69 E C -1.036 175.560 176.600 -0.006 0.000 1.140 69 E CA -0.238 56.157 56.400 -0.008 0.000 0.904 69 E CB -0.233 29.463 29.700 -0.008 0.000 1.209 69 E HN 0.606 nan 8.360 nan 0.000 0.428 70 E N 0.048 120.245 120.200 -0.005 0.000 2.081 70 E HA 0.504 4.854 4.350 0.000 0.000 0.270 70 E C 1.341 177.938 176.600 -0.005 0.000 1.180 70 E CA 0.444 56.841 56.400 -0.005 0.000 0.926 70 E CB -0.387 29.311 29.700 -0.004 0.000 1.035 70 E HN 2.460 nan 8.360 nan 0.000 0.418 71 G N 0.676 109.472 108.800 -0.006 0.000 2.225 71 G HA2 0.132 4.092 3.960 0.000 0.000 0.267 71 G HA3 0.132 4.092 3.960 0.000 0.000 0.267 71 G C 0.488 175.385 174.900 -0.006 0.000 1.024 71 G CA 0.797 45.893 45.100 -0.006 0.000 0.784 71 G HN 1.919 nan 8.290 nan 0.000 0.507 72 A N -0.841 121.976 122.820 -0.006 0.000 2.479 72 A HA 0.844 5.164 4.320 0.000 0.000 0.296 72 A C -0.094 177.486 177.584 -0.006 0.000 1.121 72 A CA 0.121 52.155 52.037 -0.005 0.000 0.743 72 A CB 1.199 20.197 19.000 -0.004 0.000 1.323 72 A HN 0.992 nan 8.150 nan 0.000 0.415 73 E N 0.678 120.875 120.200 -0.006 0.000 2.152 73 E HA 0.518 4.868 4.350 0.000 0.000 0.285 73 E C -0.000 176.597 176.600 -0.005 0.000 1.043 73 E CA -0.239 56.157 56.400 -0.007 0.000 0.839 73 E CB 0.537 30.233 29.700 -0.007 0.000 1.069 73 E HN 0.704 nan 8.360 nan 0.000 0.399 74 K N 2.912 123.308 120.400 -0.007 0.000 2.183 74 K HA 0.329 4.649 4.320 0.000 0.000 0.274 74 K C -0.390 176.208 176.600 -0.003 0.000 1.009 74 K CA -0.657 55.628 56.287 -0.004 0.000 0.888 74 K CB 1.839 34.337 32.500 -0.004 0.000 1.078 74 K HN 0.464 nan 8.250 nan 0.000 0.459 75 S N 1.319 117.021 115.700 0.004 0.000 2.474 75 S HA 0.526 4.996 4.470 0.000 0.000 0.321 75 S C -0.937 173.674 174.600 0.018 0.000 1.080 75 S CA -0.551 57.656 58.200 0.012 0.000 1.106 75 S CB 0.907 64.117 63.200 0.016 0.000 0.984 75 S HN 0.476 nan 8.310 nan 0.000 0.464 76 V N 6.998 126.927 119.914 0.025 0.000 2.349 76 V HA 0.348 4.468 4.120 0.000 0.000 0.284 76 V C -2.464 173.660 176.094 0.051 0.000 1.014 76 V CA -2.219 60.101 62.300 0.033 0.000 0.826 76 V CB 1.187 33.028 31.823 0.029 0.000 1.009 76 V HN 0.582 nan 8.190 nan 0.000 0.431 77 P HA 0.162 nan 4.420 nan 0.000 0.264 77 P C 0.764 178.100 177.300 0.060 0.000 1.193 77 P CA 0.371 63.505 63.100 0.057 0.000 0.763 77 P CB 0.483 32.207 31.700 0.041 0.000 0.810 78 I N 0.501 121.118 120.570 0.078 0.000 4.526 78 I HA 0.617 4.787 4.170 0.000 0.000 0.330 78 I C 0.029 176.186 176.117 0.067 0.000 1.323 78 I CA -0.187 61.157 61.300 0.074 0.000 1.218 78 I CB 0.747 38.806 38.000 0.098 0.000 1.233 78 I HN 0.153 nan 8.210 nan 0.000 0.430 79 A N 1.080 123.944 122.820 0.073 0.000 2.465 79 A HA 0.716 5.036 4.320 0.000 0.000 0.292 79 A C -0.645 176.990 177.584 0.085 0.000 1.041 79 A CA -0.278 51.800 52.037 0.069 0.000 0.718 79 A CB 1.126 20.163 19.000 0.062 0.000 1.266 79 A HN 0.138 nan 8.150 nan 0.000 0.403 80 T N 3.084 117.691 114.554 0.089 0.000 2.794 80 T HA 0.736 5.086 4.350 0.000 0.000 0.280 80 T C -0.340 174.459 174.700 0.165 0.000 0.987 80 T CA -0.161 62.020 62.100 0.136 0.000 0.993 80 T CB 0.519 69.449 68.868 0.103 0.000 0.939 80 T HN 0.527 nan 8.240 nan 0.000 0.449 81 L N 1.985 123.337 121.223 0.215 0.000 2.479 81 L HA 0.748 5.088 4.340 0.000 0.000 0.255 81 L C -0.806 176.146 176.870 0.138 0.000 1.026 81 L CA -1.174 53.750 54.840 0.139 0.000 0.842 81 L CB 2.671 44.748 42.059 0.030 0.000 1.444 81 L HN 0.503 nan 8.230 nan 0.000 0.409 82 K N 0.853 121.250 120.400 -0.005 0.000 2.580 82 K HA 0.332 4.652 4.320 0.000 0.000 0.258 82 K C -2.599 173.922 176.600 -0.131 0.000 0.936 82 K CA -1.046 55.162 56.287 -0.132 0.000 0.852 82 K CB 2.743 34.962 32.500 -0.469 0.000 1.329 82 K HN 0.040 nan 8.250 nan 0.000 0.430 83 P HA -0.185 nan 4.420 nan 0.000 0.216 83 P C 0.592 177.844 177.300 -0.081 0.000 1.150 83 P CA 1.466 64.502 63.100 -0.107 0.000 0.843 83 P CB 0.242 31.885 31.700 -0.095 0.000 0.787 84 S N -2.860 112.787 115.700 -0.089 0.000 2.548 84 S HA 0.106 4.576 4.470 0.000 0.000 0.215 84 S C 1.511 176.083 174.600 -0.048 0.000 0.976 84 S CA 0.121 58.283 58.200 -0.063 0.000 0.908 84 S CB -0.527 62.634 63.200 -0.065 0.000 0.781 84 S HN -0.050 nan 8.310 nan 0.000 0.519 85 I N -0.092 120.447 120.570 -0.052 0.000 3.132 85 I HA 0.462 4.632 4.170 0.000 0.000 0.255 85 I C -0.021 176.101 176.117 0.008 0.000 1.118 85 I CA 0.374 61.671 61.300 -0.006 0.000 1.463 85 I CB -0.532 37.487 38.000 0.032 0.000 1.356 85 I HN 0.315 nan 8.210 nan 0.000 0.463 86 L N 3.195 124.419 121.223 0.002 0.000 2.666 86 L HA 0.422 4.762 4.340 0.000 0.000 0.258 86 L C -2.473 174.388 176.870 -0.014 0.000 0.991 86 L CA -0.809 54.036 54.840 0.009 0.000 0.916 86 L CB 1.834 43.919 42.059 0.043 0.000 1.199 86 L HN -0.208 nan 8.230 nan 0.000 0.439 87 P HA 0.101 nan 4.420 nan 0.000 0.255 87 P C -0.236 177.036 177.300 -0.047 0.000 1.248 87 P CA 0.339 63.405 63.100 -0.057 0.000 0.807 87 P CB 0.128 31.795 31.700 -0.055 0.000 1.150 88 M N -2.539 117.046 119.600 -0.025 0.000 2.721 88 M HA 0.828 5.308 4.480 0.000 0.000 0.271 88 M C -2.161 174.135 176.300 -0.006 0.000 1.259 88 M CA -1.170 54.118 55.300 -0.019 0.000 0.835 88 M CB 2.395 34.983 32.600 -0.020 0.000 1.689 88 M HN -0.269 nan 8.290 nan 0.000 0.470 89 A N 0.619 123.437 122.820 -0.004 0.000 2.520 89 A HA 0.773 5.093 4.320 0.000 0.000 0.298 89 A C -0.913 176.670 177.584 -0.001 0.000 1.051 89 A CA -0.675 51.364 52.037 0.004 0.000 0.690 89 A CB 1.849 20.858 19.000 0.015 0.000 1.281 89 A HN 0.791 nan 8.150 nan 0.000 0.402 90 T N 4.029 118.583 114.554 0.000 0.000 2.794 90 T HA 0.420 4.770 4.350 0.000 0.000 0.296 90 T C 0.210 174.913 174.700 0.005 0.000 0.949 90 T CA -0.047 62.052 62.100 -0.002 0.000 1.101 90 T CB 0.123 68.990 68.868 -0.002 0.000 0.905 90 T HN 0.511 nan 8.240 nan 0.000 0.516 91 M N 3.742 123.345 119.600 0.004 0.000 2.188 91 M HA 0.470 4.950 4.480 0.000 0.000 0.357 91 M C -0.457 175.850 176.300 0.011 0.000 1.204 91 M CA -0.710 54.598 55.300 0.013 0.000 1.095 91 M CB 0.981 33.591 32.600 0.017 0.000 1.604 91 M HN 0.256 nan 8.290 nan 0.000 0.464 92 V N 1.218 121.140 119.914 0.015 0.000 2.709 92 V HA 0.615 4.735 4.120 0.000 0.000 0.308 92 V C 0.872 176.975 176.094 0.015 0.000 1.062 92 V CA -0.074 62.233 62.300 0.012 0.000 0.901 92 V CB 1.922 33.750 31.823 0.010 0.000 1.003 92 V HN 1.063 nan 8.190 nan 0.000 0.425 93 G N 4.454 113.262 108.800 0.013 0.000 2.200 93 G HA2 -0.265 3.695 3.960 0.000 0.000 0.268 93 G HA3 -0.265 3.695 3.960 0.000 0.000 0.268 93 G C 0.224 175.137 174.900 0.021 0.000 0.986 93 G CA 0.693 45.803 45.100 0.016 0.000 0.677 93 G HN 0.664 nan 8.290 nan 0.000 0.532 94 I N 0.738 121.324 120.570 0.026 0.000 2.363 94 I HA 0.360 4.530 4.170 0.000 0.000 0.292 94 I C 0.328 176.463 176.117 0.030 0.000 1.075 94 I CA 0.116 61.437 61.300 0.036 0.000 1.333 94 I CB 0.912 38.946 38.000 0.056 0.000 1.415 94 I HN 0.096 nan 8.210 nan 0.000 0.502 95 E N 6.816 127.033 120.200 0.028 0.000 2.224 95 E HA 0.677 5.027 4.350 0.000 0.000 0.265 95 E C -1.302 175.315 176.600 0.029 0.000 0.878 95 E CA -0.516 55.898 56.400 0.023 0.000 0.759 95 E CB 2.163 31.877 29.700 0.023 0.000 1.164 95 E HN 0.443 nan 8.360 nan 0.000 0.414 96 L N 2.078 123.319 121.223 0.029 0.000 2.371 96 L HA 0.521 4.861 4.340 0.000 0.000 0.262 96 L C -0.857 176.049 176.870 0.060 0.000 1.006 96 L CA -1.183 53.679 54.840 0.037 0.000 0.818 96 L CB 1.999 44.080 42.059 0.036 0.000 1.354 96 L HN 0.376 nan 8.230 nan 0.000 0.415 97 D N 2.204 122.636 120.400 0.054 0.000 2.274 97 D HA 0.300 4.940 4.640 0.000 0.000 0.239 97 D C -2.371 173.973 176.300 0.073 0.000 1.104 97 D CA -1.227 52.814 54.000 0.068 0.000 0.840 97 D CB 1.493 42.315 40.800 0.038 0.000 1.100 97 D HN 0.107 nan 8.370 nan 0.000 0.477 98 P HA 0.075 nan 4.420 nan 0.000 0.264 98 P C -2.305 174.984 177.300 -0.017 0.000 1.183 98 P CA -0.674 62.447 63.100 0.035 0.000 0.763 98 P CB -0.107 31.577 31.700 -0.028 0.000 0.807 99 P HA 0.297 nan 4.420 nan 0.000 0.290 99 P C -1.322 175.956 177.300 -0.036 0.000 1.275 99 P CA -0.408 62.652 63.100 -0.067 0.000 0.841 99 P CB 1.270 32.919 31.700 -0.085 0.000 1.042 100 V N -1.321 118.579 119.914 -0.023 0.000 2.971 100 V HA 0.639 4.759 4.120 0.000 0.000 0.309 100 V C -0.249 175.721 176.094 -0.207 0.000 1.130 100 V CA -0.620 61.600 62.300 -0.134 0.000 0.964 100 V CB 1.631 33.312 31.823 -0.237 0.000 1.029 100 V HN 0.505 nan 8.190 nan 0.000 0.427 101 T N 3.252 117.653 114.554 -0.254 0.000 2.902 101 T HA 0.763 5.113 4.350 0.000 0.000 0.283 101 T C -0.874 173.594 174.700 -0.386 0.000 1.009 101 T CA 0.071 62.073 62.100 -0.163 0.000 1.051 101 T CB 0.982 69.831 68.868 -0.032 0.000 0.999 101 T HN 0.494 nan 8.240 nan 0.000 0.474 102 F N 1.697 121.798 119.950 0.251 0.000 2.495 102 F HA 0.667 5.194 4.527 0.000 0.000 0.327 102 F C 0.503 176.414 175.800 0.184 0.000 1.103 102 F CA -1.082 57.048 58.000 0.216 0.000 0.949 102 F CB 1.667 40.831 39.000 0.274 0.000 1.142 102 F HN 0.273 nan 8.300 nan 0.000 0.457 103 R N 2.924 123.600 120.500 0.294 0.000 2.574 103 R HA 0.571 4.911 4.340 0.000 0.000 0.288 103 R C -1.866 174.528 176.300 0.157 0.000 1.004 103 R CA -0.932 55.285 56.100 0.195 0.000 0.895 103 R CB 1.418 31.795 30.300 0.128 0.000 1.191 103 R HN 0.684 nan 8.270 nan 0.000 0.444 104 L N 5.295 126.596 121.223 0.131 0.000 2.387 104 L HA 0.228 4.568 4.340 0.000 0.000 0.267 104 L C 1.184 178.097 176.870 0.071 0.000 1.197 104 L CA 0.487 55.388 54.840 0.100 0.000 1.070 104 L CB 0.152 42.263 42.059 0.087 0.000 1.349 104 L HN 0.832 nan 8.230 nan 0.000 0.422 105 K N 2.591 123.033 120.400 0.070 0.000 2.074 105 K HA -0.060 4.260 4.320 0.000 0.000 0.209 105 K C 0.505 177.122 176.600 0.028 0.000 1.048 105 K CA 1.420 57.736 56.287 0.048 0.000 0.926 105 K CB 0.166 32.697 32.500 0.051 0.000 0.713 105 K HN 0.679 nan 8.250 nan 0.000 0.444 106 A N -0.812 122.021 122.820 0.022 0.000 2.527 106 A HA 0.636 4.956 4.320 0.000 0.000 0.293 106 A C -0.478 177.039 177.584 -0.112 0.000 1.117 106 A CA -0.215 51.809 52.037 -0.022 0.000 0.723 106 A CB 1.617 20.620 19.000 0.004 0.000 1.313 106 A HN 0.445 nan 8.150 nan 0.000 0.411 107 G N -0.662 107.999 108.800 -0.232 0.000 2.699 107 G HA2 0.243 4.203 3.960 0.000 0.000 0.686 107 G HA3 0.243 4.203 3.960 0.000 0.000 0.686 107 G C 0.543 175.274 174.900 -0.282 0.000 1.301 107 G CA 0.497 45.255 45.100 -0.569 0.000 0.816 107 G HN 2.168 nan 8.290 nan 0.000 0.595 108 S N 0.090 115.652 115.700 -0.230 0.000 2.492 108 S HA 0.519 4.989 4.470 0.000 0.000 0.218 108 S C 2.034 176.664 174.600 0.050 0.000 1.016 108 S CA 1.234 59.410 58.200 -0.039 0.000 0.916 108 S CB 0.061 63.254 63.200 -0.012 0.000 0.791 108 S HN 2.927 nan 8.310 nan 0.000 0.513 109 G N 1.900 110.823 108.800 0.205 0.000 2.750 109 G HA2 -0.120 3.840 3.960 0.000 0.000 0.228 109 G HA3 -0.120 3.840 3.960 0.000 0.000 0.228 109 G C -3.184 171.721 174.900 0.008 0.000 1.367 109 G CA -0.594 44.570 45.100 0.107 0.000 0.871 109 G HN 0.461 nan 8.290 nan 0.000 0.560 110 P HA 0.473 nan 4.420 nan 0.000 0.271 110 P C -0.159 176.846 177.300 -0.493 0.000 1.216 110 P CA -0.163 62.744 63.100 -0.322 0.000 0.776 110 P CB 0.924 32.358 31.700 -0.443 0.000 0.881 111 L N 3.926 124.854 121.223 -0.492 0.000 2.406 111 L HA 0.491 4.831 4.340 0.000 0.000 0.272 111 L C -1.430 175.157 176.870 -0.471 0.000 0.980 111 L CA -0.782 53.800 54.840 -0.429 0.000 0.831 111 L CB 0.898 42.866 42.059 -0.151 0.000 1.253 111 L HN 0.283 nan 8.230 nan 0.000 0.406 112 Y N 5.102 125.312 120.300 -0.150 0.000 2.342 112 Y HA 0.574 5.124 4.550 0.000 0.000 0.334 112 Y C 0.022 175.776 175.900 -0.243 0.000 1.067 112 Y CA -0.737 57.233 58.100 -0.217 0.000 1.128 112 Y CB 1.748 40.086 38.460 -0.204 0.000 1.200 112 Y HN 0.388 nan 8.280 nan 0.000 0.464 113 I N 2.770 123.216 120.570 -0.207 0.000 2.474 113 I HA 0.409 4.579 4.170 0.000 0.000 0.294 113 I C -0.383 175.503 176.117 -0.386 0.000 1.005 113 I CA -0.558 60.574 61.300 -0.279 0.000 1.113 113 I CB 1.937 39.699 38.000 -0.397 0.000 1.289 113 I HN 0.621 nan 8.210 nan 0.000 0.436 114 S N 3.713 119.279 115.700 -0.223 0.000 2.648 114 S HA 0.992 5.462 4.470 0.000 0.000 0.305 114 S C -0.401 174.210 174.600 0.017 0.000 1.094 114 S CA -0.573 57.509 58.200 -0.196 0.000 0.983 114 S CB 2.395 65.503 63.200 -0.154 0.000 1.101 114 S HN 0.941 nan 8.310 nan 0.000 0.514 115 G N -0.061 108.808 108.800 0.114 0.000 2.606 115 G HA2 0.586 4.546 3.960 0.000 0.000 0.300 115 G HA3 0.586 4.546 3.960 0.000 0.000 0.300 115 G C -2.270 172.610 174.900 -0.033 0.000 1.360 115 G CA -0.806 44.354 45.100 0.101 0.000 0.783 115 G HN 0.733 nan 8.290 nan 0.000 0.484 116 Q N -0.116 119.607 119.800 -0.128 0.000 2.285 116 Q HA 0.318 4.658 4.340 0.000 0.000 0.269 116 Q C -1.319 174.552 176.000 -0.215 0.000 1.030 116 Q CA -0.753 54.947 55.803 -0.171 0.000 0.788 116 Q CB 2.372 31.073 28.738 -0.061 0.000 1.266 116 Q HN 0.731 nan 8.270 nan 0.000 0.438 117 H N 0.633 119.652 119.070 -0.085 0.000 3.082 117 H HA 0.187 4.743 4.556 0.000 0.000 0.275 117 H C -0.100 175.196 175.328 -0.053 0.000 1.032 117 H CA -0.066 55.908 56.048 -0.123 0.000 1.477 117 H CB 0.392 30.065 29.762 -0.148 0.000 1.520 117 H HN 0.172 nan 8.280 nan 0.000 0.521 118 V N 0.000 120.004 119.914 0.149 0.000 2.409 118 V HA 0.000 4.120 4.120 0.000 0.000 0.244 118 V CA 0.000 62.404 62.300 0.174 0.000 1.235 118 V CB 0.000 31.874 31.823 0.085 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556